(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H41N5O8 — CID 58799725

About (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58799725) has the molecular formula C30H41N5O8 and a molecular weight of 599.69 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58799725
• Molecular Formula: C30H41N5O8
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.30
• IUPAC Name: (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C30H41N5O8/c1-29(2,3)24(33-28(40)43-18-12-10-17(11-13-18)35(41)42)27(39)34-15-19-21(30(19,4)5)22(34)25(37)32-20(14-16-8-7-9-16)23(36)26(38)31-6/h10-13,16,19-22,24H,7-9,14-15H2,1-6H3,(H,31,38)(H,32,37)(H,33,40)/t19-,20?,21-,22-,24+/m0/s1
• InChIKey: VASZHSPUMOUWAK-WVASEHPASA-N
• XLogP: 2.57
• TPSA: 177.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58799725) is (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)(C)C)C2(C)C.

What is the InChIKey of (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VASZHSPUMOUWAK-WVASEHPASA-N. The full InChI is InChI=1S/C30H41N5O8/c1-29(2,3)24(33-28(40)43-18-12-10-17(11-13-18)35(41)42)27(39)34-15-19-21(30(19,4)5)22(34)25(37)32-20(14-16-8-7-9-16)23(36)26(38)31-6/h10-13,16,19-22,24H,7-9,14-15H2,1-6H3,(H,31,38)(H,32,37)(H,33,40)/t19-,20?,21-,22-,24+/m0/s1.

What are the key properties of (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 599.69 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58799725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).